Pangu Molecule Optimizer: C15H21NO4

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=CCCC1

Optimized 10

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1CCCN(c2ccccc2Cl)C1

C20H25ClN2O4

MolWeight

392.15

TPSA

78.87

logP

2.16

QED

0.76

SAscore

4.49

Similarity

0.52

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1ccccc1

C15H17NO4

MolWeight

275.12

TPSA

75.63

logP

0.77

QED

0.79

SAscore

4.34

Similarity

0.49

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1ccccn1

C14H16N2O4

MolWeight

276.11

TPSA

88.52

logP

-0.07

QED

0.76

SAscore

4.61

Similarity

0.49

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)C1=Cc2ccccc2CC1

C19H21NO4

MolWeight

327.15

TPSA

75.63

logP

1.44

QED

0.82

SAscore

4.67

Similarity

0.46

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)C(=O)N[C@@H](C1=CCCC1)c1ccccc1

C22H26N2O5

MolWeight

398.18

TPSA

104.73

logP

1.59

QED

0.49

SAscore

4.69

Similarity

0.44

Cc1ccccc1NC(=O)[C@H](O)[C@@]1(C=O)NC(=O)[C@@H]2CCO[C@@]21C

C17H20N2O5

MolWeight

332.14

TPSA

104.73

logP

-0.33

QED

0.68

SAscore

4.24

Similarity

0.44

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@H](O)[C@@H](C=O)NC(=O)[C@H]1CCc2ccccc21

C21H24N2O6

MolWeight

400.16

TPSA

121.8

logP

0.57

QED

0.56

SAscore

4.87

Similarity

0.43

C[C@]12OCC[C@@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1cccc2cccnc12

C18H18N2O4

MolWeight

326.13

TPSA

88.52

logP

1.07

QED

0.83

SAscore

4.41

Similarity

0.43

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)/C=C/C=Cc1ccccc1

C19H21NO4

MolWeight

327.15

TPSA

75.63

logP

1.04

QED

0.63

SAscore

4.55

Similarity

0.43

C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@H](O)[C@@H](O)C=Cc1ccccc1F

C18H20FNO5

MolWeight

349.13

TPSA

95.86

logP

0.61

QED

0.67

SAscore

4.73

Similarity

0.42

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	279.34	???
Molecular Refractivity (MR)	71.889	???
Volume	256	???
Density	1.091	???
pKa	8.043	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	3	???
nRing	3	???
MaxRing	8	???
nHet	5	???
fChar	0	???
nRig	17	???
Flexibility	0.176	???
Stereo Centers	5	???
TPSA	75.63	???
logS	-2.344	???
logP	0.566	???
Medicinal Chemistry
QED	0.585	???
SAscore	5.096	???
SCscore	3.127	???
Fsp³	0.733	???
NPscore	2.162	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.643	???
MDCK Permeability	-2.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	21.117%	???
VD	0.873	???
BBB Penetration	+++	???
Fu	72.893%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	1.201	???
T_1/2	0.254	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.064	???
IGC₅₀	0.812	???
LC₅₀FM	4.624	???
LC₅₀DM	8.639	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	---	???
NR-Aromatase	---	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	--	???
SR-MMP	---	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???